[Wien] installing linux in icore3 systems
Not all Linux versions works with every PC (or laptop), often time only a limited number of the Linux flavours can works with a PC. In your case, you might want to try other Linux OSs - for example, Ubuntu, Mandriva etc. Regards, Wen --Original Message-- From:Ramkumar Thapar.k.thapa at gmail.com To:Wien at zeus.theochem.tuwien.ac.at Cc: Subject:[Wien] installing linux in icore3 systems Date:02/16/2011 11:53:04 PM(+0530) ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien 1.2.html ** Dr QiWen YAO Crystal Science and Technology Group, Exploratory Materials Research Laboratory for ICT, National Institute for Materials Science 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501 **
[Wien] installing linux in icore3 systems
Thanks a lot. RKThapa On Thu, Feb 17, 2011 at 9:42 AM, Dr Qi Wen YAO YAO.Qiwen at nims.go.jp wrote: Not all Linux versions works with every PC (or laptop), often time only a limited number of the Linux flavours can works with a PC. In your case, you might want to try other Linux OSs - for example, Ubuntu, Mandriva etc. Regards, Wen --Original Message-- From:Ramkumar Thapar.k.thapa at gmail.com To:Wien at zeus.theochem.tuwien.ac.at Cc: Subject:[Wien] installing linux in icore3 systems Date:02/16/2011 11:53:04 PM(+0530) ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien 1.2.html ** Dr QiWen YAO Crystal Science and Technology Group, Exploratory Materials Research Laboratory for ICT, National Institute for Materials Science 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501 ** ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110217/615b83cd/attachment.htm
[Wien] Interstitial hybridization
The best way is to use the Wannier functions. Interface WIEN2kWannier between WIEN2k and WANNIER90 appeared recently in WIEN2k 'unsupported' software'. Regards Pavel Novak On Wed, 16 Feb 2011, Andres E Becerra-Toledo wrote: Hello, I am running a calculation for an oxide in hybrid mode (with on-site exact exchange) and I am trying to figure out whether there is hybridization between the anion p and the cation d in the interstitial region. Is there a straightforward way to do this? Thanks for your time, Andres Becerra --
[Wien] Counting the numer of electrons / slightly metallic tail crossing EF
When plotting the DOS of the VB electrons, a large contribution at the interstitial region is simply missing. --H. Wu On Thursday 17 February 2011 15:17, Son Won-joon wrote: Dear WIEN2k Gurus. I am a novice with WIEN2k calculations, and now doing some spin polarized GGA(+U) caculations of Gd-Halide systems. And I have some trivial (but annoying to me) questions: 1. When I check TOTAL CORE-CHARGE of Gd after lstart (and scf file), ?TOTAL CORE-CHARGE: ? ? ? ? ? ? ? ? ? 46.00 ?TOTAL CORE-CHARGE INSIDE SPHERE: ? ? 45.29 ?TOTAL CORE-CHARGE OUTSIDE SPHERE: ? ? 0.71 MAGNETIC MOMENT IN SPHERE seems quite reasonable, but I would like to make sure whether this order of charge leakage can be negligible in total energy calculations (with different spin configurations). I am using the default RMT and R0 values in my struct file. Gd ? ? ? ?NPT= ?781 ?R0=.1 RMT= ? 2.5 ? Z: ?64.0 2. Also, in the end of outputst, OCCUPANCY and ENERGY(RYD) of Gd looks like ... ?4D* ? ? 2.000 ? ?-1.1219532E+01 ?4D* ? ? 2.000 ? ?-1.0774702E+01 ?4D ? ? ?3.000 ? ?-1.0797164E+01 ?4D ? ? ?3.000 ? ?-1.0354003E+01 ?5S ? ? ?1.000 ? ?-3.7282009E+00 ?5S ? ? ?1.000 ? ?-3.4775735E+00 ?5P* ? ? 1.000 ? ?-2.2946120E+00 ?5P* ? ? 1.000 ? ?-2.0836248E+00 ?5P ? ? ?2.000 ? ?-1.9680388E+00 ?5P ? ? ?2.000 ? ?-1.7786762E+00 ?4F* ? ? 3.000 ? ?-7.9075700E-01 ?4F* ? ? 0.000 ? ?-3.9080067E-01 ?4F ? ? ?4.000 ? ?-7.3468784E-01 ?4F ? ? ?0.000 ? ?-3.3752094E-01 ... Since I assigned the default -6.0 Ry for separating core and valence states, 5S and 5P come into my band states. so, I have 5S, 5P and 4F, 5D, 6S in my valence states. When I check NUMBER OF ELECTRONS(:NOE) in scf file as well as the TOTAL CORE-CHARGE of Gd, I can confirm that each Gd has total 18 e-'s in its band states, and QTL values also suggest Gd has 5s and 5p states occupied. And, estimation of the number of electrons from the sum of QTL values is ~ 85 % of :NOE, which I think reasonable. But when I run x tetra to draw the DOS plot, and check outputtdn/up files, the up+dn sum of the NUMBER OF ELECTRONS UP TO EF is about 61 % of the number from :NOE. Even though I exclude the 5S and 5P electrons (10 e-) from counting in :NOE, the number from NUMBER OF ELECTRONS UP TO EF is still smaller. Is it normal to have much smaller (like 2/3) values in outputtdn/up than that of :NOE? Or those two numbers are of different meaning? 3. When I plot the DOS, with settings in int file as ?-0.500 ? 0.1 ? 0.8 ?0.0005 ? ? #Emin, DE, Emax, Gauss-Broad this results in slight VBM tail crossing the EF. I expect from the simple electron countings, this system should shows the gap between VBM and CBM, suspecting this is solely due to the Gaussian broadening. (Even though I use the GGA+U scheme, this tail is still there.) So, I checked outputtup/dn file, and I find I have non-integer occupation number in up spin, like 195.9998, at EF and it sustains the decimal value upto the conduction band minimum. The down spin shows exact interger number of electrons up to EF. I would like to know whether the 0.0002 e- deficiency is due to the numerical error (thus can be neglected), or I should check with the band structure to determine the metallicity of the system. When the number from the outputtup/dn file suggests sort of band gap, then could I consider this system as a semi-conductor regardless of the metallic states tail in dos1up/dn files? And, if 0.0002 e- is due to the numerics, is there any way to remove this annoying number? (I am using RKMAX=8, GMAX=14, and quite large number of kpoints.) I am terribly sorry for bothering you, but I still hope you will give me a kind consideration. Many thanks in advance. Sincerely, Won-joon Son ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] ZnO calculation failed in lapw1
I am running Wien2K 10 on a Debian system, with the Intel 10 compilers and mkl 9 library. I am trying to do a simple SCF calculation with ZnO. On the second run of the SCF I get this in the STDOUT. * hup: Command not found. Invalid null command. LAPW0 END Invalid null command. LAPW1 END Invalid null command. LAPW2 END Invalid null command. CORE END Invalid null command. MIXER END ec cc and fc_conv 0 1 1 in cycle 2ETEST: .01574455 CTEST: .6980356 hup: Command not found. Invalid null command. LAPW0 END Invalid null command. forrtl: severe (24): end-of-file during read, unit 5, file /home/vielmaj/ZnO/ZnO.in1 Image PCRoutineLineSource lapw1 00E2926A Unknown Unknown Unknown lapw1 00E2846A Unknown Unknown Unknown lapw1 00DE269A Unknown Unknown Unknown lapw1 00DAA97E Unknown Unknown Unknown lapw1 00DA9F8A Unknown Unknown Unknown lapw1 00DC8E8B Unknown Unknown Unknown lapw1 00447548 inilpw_ 363 inilpw.f lapw1 0044A073 MAIN__ 42 lapw1_tmp_.F lapw1 00413B4E Unknown Unknown Unknown libc.so.6 2AC6DB9C1C4D Unknown Unknown Unknown lapw1 00413A69 Unknown Unknown Unknown stop error *** In the dayfile I get this *** Calculating ZnO in /home/vielmaj/ZnO on wngr403-unix2 with PID 19403 using WIEN2k_10.1 (Release 7/6/2010) in /usr/local/WIEN start (Thu Feb 17 10:50:11 PST 2011) with lapw0 (40/99 to go) cycle 1 (Thu Feb 17 10:50:11 PST 2011) (40/99 to go) lapw0 (10:50:11) 4.0u 0.0s 0:04.22 96.9% 0+0k 32+968io 0pf+0w lapw1 -c (10:50:16) 19.6u 0.2s 0:20.05 99.4% 0+0k 704+23432io 7pf+0w lapw2 -c(10:50:36) 5.3u 0.2s 0:05.75 97.3% 0+0k 4976+1048io 22pf+0w lcore (10:50:41) 0.0u 0.0s 0:00.07 28.5% 0+0k 48+240io 0pf+0w mixer (10:50:42) 0.0u 0.0s 0:00.09 77.7% 0+0k 112+1552io 0pf+0w :ENERGY convergence: 0 0.0001 .01574455 :CHARGE convergence: 0 0. .6980356 ec cc and fc_conv 0 1 1 cycle 2 (Thu Feb 17 10:50:42 PST 2011) (39/98 to go) lapw0 (10:50:42) 3.9u 0.0s 0:04.11 98.2% 0+0k 0+984io 0pf+0w lapw1 (10:50:46) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w error: command /usr/local/WIEN/lapw1 lapw1.def failed stop error *** I should also note that during the install I had to change the following lines in the SRC_lapw1/hamilt.F file *** ! in case of older mk/vml you may miss vzcis (IPO Error: unresolved : vzcis_) ! Either upgrade the libraries (ifort+mkl) or: ! Comment the line below and uncomment the other ones. ! Uncomment also all other lines above where help_tmpcos occurs !!_COMPLEX call vzcis(j_end(ihelp),help1,help_exp) !_COMPLEX call vdcos(j_end(ihelp),help1,help_tmpcos) !_COMPLEX call vdsin(j_end(ihelp),help1,help_tmpsin) !_COMPLEX do j = 1, j_end(ihelp) !_COMPLEXhelp_exp(j) = dcmplx(help_tmpcos(j),help_tmpsin(j)) !_COMPLEX end do !_COMPLEX deallocate( help_tmpcos, help_tmpsin ) !_COMPLEX DOUBLE PRECISION, allocatable :: help_tmpsin(:), help_tmpcos(:) !_COMPLEX allocate( help_tmpcos(HSdim_r), help_tmpsin(HSdim_r) ) *** Thanks, Jason Vielma
[Wien] ZnO calculation failed in lapw1
I figured out the error. In the fourth line of my ZnO.struct file read 6.127815 6.127815 9.816749 90.00 90.00120.00 and I changed it to 6.127815 6.127815 9.816749 90.00 90.00 120.00 Jason Vielma Quoting vielmaj at onid.orst.edu: I am running Wien2K 10 on a Debian system, with the Intel 10 compilers and mkl 9 library. I am trying to do a simple SCF calculation with ZnO. On the second run of the SCF I get this in the STDOUT. * hup: Command not found. Invalid null command. LAPW0 END Invalid null command. LAPW1 END Invalid null command. LAPW2 END Invalid null command. CORE END Invalid null command. MIXER END ec cc and fc_conv 0 1 1 in cycle 2ETEST: .01574455 CTEST: .6980356 hup: Command not found. Invalid null command. LAPW0 END Invalid null command. forrtl: severe (24): end-of-file during read, unit 5, file /home/vielmaj/ZnO/ZnO.in1 Image PCRoutineLineSource lapw1 00E2926A Unknown Unknown Unknown lapw1 00E2846A Unknown Unknown Unknown lapw1 00DE269A Unknown Unknown Unknown lapw1 00DAA97E Unknown Unknown Unknown lapw1 00DA9F8A Unknown Unknown Unknown lapw1 00DC8E8B Unknown Unknown Unknown lapw1 00447548 inilpw_ 363 inilpw.f lapw1 0044A073 MAIN__ 42 lapw1_tmp_.F lapw1 00413B4E Unknown Unknown Unknown libc.so.6 2AC6DB9C1C4D Unknown Unknown Unknown lapw1 00413A69 Unknown Unknown Unknown stop error *** In the dayfile I get this *** Calculating ZnO in /home/vielmaj/ZnO on wngr403-unix2 with PID 19403 using WIEN2k_10.1 (Release 7/6/2010) in /usr/local/WIEN start (Thu Feb 17 10:50:11 PST 2011) with lapw0 (40/99 to go) cycle 1 (Thu Feb 17 10:50:11 PST 2011) (40/99 to go) lapw0 (10:50:11) 4.0u 0.0s 0:04.22 96.9% 0+0k 32+968io 0pf+0w lapw1 -c (10:50:16) 19.6u 0.2s 0:20.05 99.4% 0+0k 704+23432io 7pf+0w lapw2 -c(10:50:36) 5.3u 0.2s 0:05.75 97.3% 0+0k 4976+1048io 22pf+0w lcore (10:50:41) 0.0u 0.0s 0:00.07 28.5% 0+0k 48+240io 0pf+0w mixer (10:50:42) 0.0u 0.0s 0:00.09 77.7% 0+0k 112+1552io 0pf+0w :ENERGY convergence: 0 0.0001 .01574455 :CHARGE convergence: 0 0. .6980356 ec cc and fc_conv 0 1 1 cycle 2 (Thu Feb 17 10:50:42 PST 2011) (39/98 to go) lapw0 (10:50:42) 3.9u 0.0s 0:04.11 98.2% 0+0k 0+984io 0pf+0w lapw1 (10:50:46) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w error: command /usr/local/WIEN/lapw1 lapw1.def failed stop error *** I should also note that during the install I had to change the following lines in the SRC_lapw1/hamilt.F file *** ! in case of older mk/vml you may miss vzcis (IPO Error: unresolved : vzcis_) ! Either upgrade the libraries (ifort+mkl) or: ! Comment the line below and uncomment the other ones. ! Uncomment also all other lines above where help_tmpcos occurs !!_COMPLEX call vzcis(j_end(ihelp),help1,help_exp) !_COMPLEX call vdcos(j_end(ihelp),help1,help_tmpcos) !_COMPLEX call vdsin(j_end(ihelp),help1,help_tmpsin) !_COMPLEX do j = 1, j_end(ihelp) !_COMPLEXhelp_exp(j) = dcmplx(help_tmpcos(j),help_tmpsin(j)) !_COMPLEX end do !_COMPLEX deallocate( help_tmpcos, help_tmpsin ) !_COMPLEX DOUBLE PRECISION, allocatable :: help_tmpsin(:), help_tmpcos(:) !_COMPLEX allocate( help_tmpcos(HSdim_r), help_tmpsin(HSdim_r) ) *** Thanks, Jason Vielma ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
